FMO DATABASE

FMODB ID: R88L8

Calculation Name: 4U0Q-B-Xray372

Preferred Name: Basigin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4U0Q

Chain ID: B

ChEMBL ID: CHEMBL3580492

UniProt ID: P35613

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1588890.548033
FMO2-HF: Nuclear repulsion	1518210.655463
FMO2-HF: Total energy	-70679.89257
FMO2-MP2: Total energy	-70882.728597

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:23:ALA)

Summations of interaction energy for fragment #1(B:23:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.808	-1.161	-0.015	-1.418	-1.215	0.005

Interaction energy analysis for fragmet #1(B:23:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.002

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	25	THR	0	-0.041	-0.030	3.831	-1.258	0.912	-0.019	-1.306	-0.845	0.005
4	B	26	VAL	0	-0.011	-0.001	6.584	0.268	0.268	0.000	0.000	0.000	0.000
5	B	27	PHE	0	-0.028	-0.013	8.828	0.071	0.071	0.000	0.000	0.000	0.000
6	B	28	THR	0	0.055	0.019	12.432	0.094	0.094	0.000	0.000	0.000	0.000
7	B	29	THR	0	-0.075	-0.045	14.944	-0.013	-0.013	0.000	0.000	0.000	0.000
8	B	30	VAL	0	0.011	0.016	18.717	0.021	0.021	0.000	0.000	0.000	0.000
9	B	31	GLU	-1	-0.891	-0.941	21.935	-0.179	-0.179	0.000	0.000	0.000	0.000
10	B	32	ASP	-1	-0.856	-0.928	25.002	-0.082	-0.082	0.000	0.000	0.000	0.000
11	B	33	LEU	0	-0.059	-0.042	26.876	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	34	GLY	0	-0.036	-0.006	30.567	0.007	0.007	0.000	0.000	0.000	0.000
13	B	35	SER	0	-0.027	-0.004	33.597	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	36	LYS	1	0.813	0.887	29.479	0.032	0.032	0.000	0.000	0.000	0.000
15	B	37	ILE	0	0.045	0.031	24.772	-0.006	-0.006	0.000	0.000	0.000	0.000
16	B	38	LEU	0	-0.056	-0.021	22.613	0.015	0.015	0.000	0.000	0.000	0.000
17	B	39	LEU	0	-0.022	0.008	19.326	-0.019	-0.019	0.000	0.000	0.000	0.000
18	B	40	THR	0	-0.008	-0.032	17.008	0.021	0.021	0.000	0.000	0.000	0.000
19	B	41	CYS	0	-0.109	-0.037	12.556	-0.023	-0.023	0.000	0.000	0.000	0.000
20	B	42	SER	0	0.019	0.007	12.780	0.094	0.094	0.000	0.000	0.000	0.000
21	B	43	LEU	0	-0.056	-0.010	5.191	-0.150	-0.150	0.000	0.000	0.000	0.000
22	B	44	ASN	0	0.001	-0.003	8.316	0.249	0.249	0.000	0.000	0.000	0.000
23	B	45	ASP	-1	-0.862	-0.951	6.597	-2.269	-2.269	0.000	0.000	0.000	0.000
24	B	46	SER	0	-0.029	-0.002	3.584	-1.032	-0.932	0.006	-0.060	-0.046	0.000
25	B	47	ALA	0	-0.001	-0.008	3.823	0.216	0.412	0.000	-0.029	-0.167	0.000
26	B	48	THR	0	-0.029	-0.012	4.742	0.064	0.134	-0.001	-0.004	-0.065	0.000
27	B	49	GLU	-1	-0.817	-0.914	7.139	-0.187	-0.187	0.000	0.000	0.000	0.000
28	B	50	VAL	0	-0.081	-0.043	9.453	0.124	0.124	0.000	0.000	0.000	0.000
29	B	51	THR	0	-0.079	-0.040	11.364	-0.028	-0.028	0.000	0.000	0.000	0.000
30	B	52	GLY	0	0.051	0.022	13.957	-0.044	-0.044	0.000	0.000	0.000	0.000
31	B	53	HIS	1	0.765	0.867	13.333	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	54	ARG	1	0.794	0.868	14.721	-0.270	-0.270	0.000	0.000	0.000	0.000
33	B	55	TRP	0	0.053	0.032	15.666	-0.018	-0.018	0.000	0.000	0.000	0.000
34	B	56	LEU	0	-0.063	-0.041	15.952	0.025	0.025	0.000	0.000	0.000	0.000
35	B	57	LYS	1	0.886	0.955	19.370	0.002	0.002	0.000	0.000	0.000	0.000
36	B	58	GLY	0	0.007	0.005	21.636	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	59	GLY	0	-0.021	0.009	22.140	0.017	0.017	0.000	0.000	0.000	0.000
38	B	60	VAL	0	-0.020	-0.032	19.889	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	61	VAL	0	-0.004	0.006	21.420	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	62	LEU	0	0.011	0.009	21.022	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	63	LYS	1	0.824	0.885	18.768	-0.154	-0.154	0.000	0.000	0.000	0.000
42	B	64	GLU	-1	-0.832	-0.897	18.228	0.050	0.050	0.000	0.000	0.000	0.000
43	B	65	ASP	-1	-0.801	-0.897	17.861	0.198	0.198	0.000	0.000	0.000	0.000
44	B	66	ALA	0	-0.001	0.005	18.335	0.020	0.020	0.000	0.000	0.000	0.000
45	B	67	LEU	0	-0.030	-0.013	18.939	-0.012	-0.012	0.000	0.000	0.000	0.000
46	B	68	PRO	0	0.049	0.043	15.379	0.008	0.008	0.000	0.000	0.000	0.000
47	B	69	GLY	0	0.022	0.004	14.693	-0.028	-0.028	0.000	0.000	0.000	0.000
48	B	70	GLN	0	0.017	0.000	10.536	0.014	0.014	0.000	0.000	0.000	0.000
49	B	71	LYS	1	0.851	0.922	12.371	0.125	0.125	0.000	0.000	0.000	0.000
50	B	72	THR	0	-0.021	-0.004	14.218	0.051	0.051	0.000	0.000	0.000	0.000
51	B	73	GLU	-1	-0.821	-0.899	16.801	-0.154	-0.154	0.000	0.000	0.000	0.000
52	B	74	PHE	0	0.014	-0.002	19.950	0.027	0.027	0.000	0.000	0.000	0.000
53	B	75	LYS	1	0.952	0.985	21.912	0.041	0.041	0.000	0.000	0.000	0.000
54	B	76	VAL	0	0.001	0.007	23.841	0.010	0.010	0.000	0.000	0.000	0.000
55	B	77	ASP	-1	-0.765	-0.878	26.712	-0.035	-0.035	0.000	0.000	0.000	0.000
56	B	78	SER	0	0.044	-0.002	29.941	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	79	ASP	-1	-0.911	-0.943	31.835	-0.029	-0.029	0.000	0.000	0.000	0.000
58	B	80	ASP	-1	-0.834	-0.917	27.641	-0.011	-0.011	0.000	0.000	0.000	0.000
59	B	81	GLN	0	-0.103	-0.029	27.008	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	82	TRP	0	-0.113	-0.075	26.728	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	83	GLY	0	0.019	0.012	24.537	0.009	0.009	0.000	0.000	0.000	0.000
62	B	84	GLU	-1	-0.867	-0.920	17.802	-0.093	-0.093	0.000	0.000	0.000	0.000
63	B	85	TYR	0	-0.007	-0.012	19.147	0.025	0.025	0.000	0.000	0.000	0.000
64	B	86	SER	0	-0.005	-0.021	14.597	-0.018	-0.018	0.000	0.000	0.000	0.000
65	B	88	VAL	0	-0.010	-0.030	10.965	-0.015	-0.015	0.000	0.000	0.000	0.000
66	B	89	PHE	0	0.003	-0.005	8.691	-0.037	-0.037	0.000	0.000	0.000	0.000
67	B	90	LEU	0	-0.047	-0.010	9.899	0.152	0.152	0.000	0.000	0.000	0.000
68	B	91	PRO	0	0.034	0.020	9.755	-0.088	-0.088	0.000	0.000	0.000	0.000
69	B	92	GLU	-1	-0.787	-0.873	9.143	0.601	0.601	0.000	0.000	0.000	0.000
70	B	93	PRO	0	-0.057	-0.030	5.856	0.016	0.016	0.000	0.000	0.000	0.000
71	B	94	MET	0	-0.014	-0.004	4.829	0.227	0.227	0.000	0.000	0.000	0.000
72	B	95	GLY	0	0.061	0.030	4.492	-0.479	-0.368	-0.001	-0.019	-0.092	0.000
73	B	96	THR	0	-0.064	-0.034	6.164	0.128	0.128	0.000	0.000	0.000	0.000
74	B	97	ALA	0	0.008	0.014	8.391	-0.140	-0.140	0.000	0.000	0.000	0.000
75	B	98	ASN	0	0.004	-0.003	11.176	0.074	0.074	0.000	0.000	0.000	0.000
76	B	99	ILE	0	0.003	0.002	14.718	-0.039	-0.039	0.000	0.000	0.000	0.000
77	B	100	GLN	0	-0.055	-0.034	17.687	0.036	0.036	0.000	0.000	0.000	0.000
78	B	101	LEU	0	0.000	0.014	20.468	-0.013	-0.013	0.000	0.000	0.000	0.000
79	B	102	HIS	0	0.058	0.012	23.578	0.015	0.015	0.000	0.000	0.000	0.000
80	B	103	GLY	0	0.034	0.012	26.010	0.002	0.002	0.000	0.000	0.000	0.000
81	B	104	PRO	0	0.017	0.018	28.622	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	105	PRO	0	-0.068	-0.024	31.684	0.001	0.001	0.000	0.000	0.000	0.000
83	B	106	ARG	1	0.866	0.915	32.949	0.017	0.017	0.000	0.000	0.000	0.000
84	B	107	VAL	0	-0.077	-0.019	35.060	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	108	LYS	1	0.968	0.980	37.265	0.001	0.001	0.000	0.000	0.000	0.000
86	B	109	ALA	0	0.045	0.023	40.324	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	110	VAL	0	-0.079	-0.028	41.960	0.002	0.002	0.000	0.000	0.000	0.000
88	B	111	LYS	1	0.856	0.908	43.515	0.002	0.002	0.000	0.000	0.000	0.000
89	B	112	SER	0	0.058	0.028	45.529	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	113	SER	0	-0.050	-0.014	47.736	0.000	0.000	0.000	0.000	0.000	0.000
91	B	114	GLU	-1	-0.798	-0.884	51.086	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	115	HIS	0	-0.020	-0.022	53.547	0.000	0.000	0.000	0.000	0.000	0.000
93	B	116	ILE	0	0.014	0.026	54.387	0.001	0.001	0.000	0.000	0.000	0.000
94	B	117	ASN	0	0.001	-0.020	58.647	0.001	0.001	0.000	0.000	0.000	0.000
95	B	118	GLU	-1	-0.800	-0.856	62.086	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	119	GLY	0	-0.054	-0.023	64.539	0.000	0.000	0.000	0.000	0.000	0.000
97	B	120	GLU	-1	-0.882	-0.931	60.242	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	121	THR	0	-0.001	-0.011	56.274	0.000	0.000	0.000	0.000	0.000	0.000
99	B	122	ALA	0	-0.037	-0.009	55.401	0.001	0.001	0.000	0.000	0.000	0.000
100	B	123	MET	0	0.007	0.002	48.816	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	124	LEU	0	-0.026	0.001	49.795	0.001	0.001	0.000	0.000	0.000	0.000
102	B	125	VAL	0	0.013	0.006	43.693	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	126	CYS	0	-0.093	-0.021	42.747	0.002	0.002	0.000	0.000	0.000	0.000
104	B	127	LYS	1	0.901	0.939	36.439	0.012	0.012	0.000	0.000	0.000	0.000
105	B	128	SER	0	-0.032	-0.057	35.532	0.001	0.001	0.000	0.000	0.000	0.000
106	B	129	GLU	-1	-0.791	-0.873	31.161	-0.017	-0.017	0.000	0.000	0.000	0.000
107	B	130	SER	0	-0.005	0.017	30.496	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	131	VAL	0	0.027	0.021	26.491	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	132	PRO	0	0.003	-0.007	28.178	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	133	PRO	0	0.002	0.011	30.400	0.006	0.006	0.000	0.000	0.000	0.000
111	B	134	VAL	0	-0.024	-0.020	33.349	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	135	THR	0	-0.059	-0.023	36.674	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	136	ASP	-1	-0.879	-0.930	38.756	-0.044	-0.044	0.000	0.000	0.000	0.000
114	B	137	TRP	0	-0.035	-0.035	39.127	0.003	0.003	0.000	0.000	0.000	0.000
115	B	138	ALA	0	-0.007	0.007	44.151	0.000	0.000	0.000	0.000	0.000	0.000
116	B	139	TRP	0	0.016	-0.013	46.644	0.002	0.002	0.000	0.000	0.000	0.000
117	B	140	TYR	0	0.012	0.010	48.231	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	141	LYS	1	0.843	0.943	52.390	0.008	0.008	0.000	0.000	0.000	0.000
119	B	142	ILE	0	-0.039	-0.029	50.495	0.000	0.000	0.000	0.000	0.000	0.000
120	B	143	THR	0	-0.031	-0.024	54.942	0.001	0.001	0.000	0.000	0.000	0.000
121	B	144	ASP	-1	-0.959	-0.977	57.062	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	145	SER	0	-0.028	-0.001	57.895	0.000	0.000	0.000	0.000	0.000	0.000
123	B	146	GLU	-1	-0.929	-0.977	55.767	-0.015	-0.015	0.000	0.000	0.000	0.000
124	B	147	ASP	-1	-0.798	-0.862	52.138	-0.011	-0.011	0.000	0.000	0.000	0.000
125	B	148	LYS	1	0.932	0.975	55.093	0.012	0.012	0.000	0.000	0.000	0.000
126	B	149	ALA	0	0.022	-0.008	53.735	0.000	0.000	0.000	0.000	0.000	0.000
127	B	150	LEU	0	-0.056	-0.014	53.731	0.000	0.000	0.000	0.000	0.000	0.000
128	B	151	MET	0	0.000	-0.004	51.826	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	152	ASN	0	0.032	0.010	52.725	0.002	0.002	0.000	0.000	0.000	0.000
130	B	153	GLY	0	0.035	0.010	54.742	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	154	SER	0	-0.022	-0.005	57.861	0.001	0.001	0.000	0.000	0.000	0.000
132	B	155	GLU	-1	-0.864	-0.962	59.672	-0.012	-0.012	0.000	0.000	0.000	0.000
133	B	156	SER	0	-0.039	-0.020	61.986	0.001	0.001	0.000	0.000	0.000	0.000
134	B	157	ARG	1	0.777	0.875	60.761	0.011	0.011	0.000	0.000	0.000	0.000
135	B	158	PHE	0	-0.009	0.017	56.156	0.001	0.001	0.000	0.000	0.000	0.000
136	B	159	PHE	0	0.014	0.019	54.635	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	160	VAL	0	0.009	-0.009	48.641	0.001	0.001	0.000	0.000	0.000	0.000
138	B	161	SER	0	-0.025	0.007	47.953	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	162	SER	0	0.027	0.002	44.020	0.002	0.002	0.000	0.000	0.000	0.000
140	B	163	SER	0	-0.014	0.003	41.086	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	164	GLN	0	0.045	0.004	35.095	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	165	GLY	0	0.022	0.022	36.514	0.001	0.001	0.000	0.000	0.000	0.000
143	B	166	ARG	1	0.807	0.881	37.427	0.025	0.025	0.000	0.000	0.000	0.000
144	B	167	SER	0	0.014	0.014	40.913	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	168	GLU	-1	-0.813	-0.895	44.493	-0.017	-0.017	0.000	0.000	0.000	0.000
146	B	169	LEU	0	-0.002	-0.002	47.844	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	170	HIS	0	-0.019	-0.020	50.251	0.002	0.002	0.000	0.000	0.000	0.000
148	B	171	ILE	0	-0.008	0.007	54.260	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	172	GLU	-1	-0.902	-0.963	57.584	-0.014	-0.014	0.000	0.000	0.000	0.000
150	B	173	ASN	0	-0.004	-0.002	60.297	0.001	0.001	0.000	0.000	0.000	0.000
151	B	174	LEU	0	-0.030	-0.009	58.716	0.000	0.000	0.000	0.000	0.000	0.000
152	B	175	ASN	0	0.039	0.010	62.741	0.001	0.001	0.000	0.000	0.000	0.000
153	B	176	MET	0	0.001	-0.019	63.943	0.000	0.000	0.000	0.000	0.000	0.000
154	B	177	GLU	-1	-0.952	-0.958	65.861	-0.005	-0.005	0.000	0.000	0.000	0.000
155	B	178	ALA	0	-0.008	-0.004	63.485	0.000	0.000	0.000	0.000	0.000	0.000
156	B	179	ASP	-1	-0.738	-0.840	59.961	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	180	PRO	0	-0.006	0.015	59.081	0.000	0.000	0.000	0.000	0.000	0.000
158	B	181	GLY	0	0.020	0.002	57.899	0.000	0.000	0.000	0.000	0.000	0.000
159	B	182	GLN	0	-0.021	-0.015	52.507	0.000	0.000	0.000	0.000	0.000	0.000
160	B	183	TYR	0	0.003	-0.002	51.801	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	184	ARG	1	0.824	0.883	47.331	0.012	0.012	0.000	0.000	0.000	0.000
162	B	186	ASN	0	0.030	-0.004	43.328	0.003	0.003	0.000	0.000	0.000	0.000
163	B	187	GLY	0	0.011	0.011	40.345	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	188	THR	0	0.015	-0.011	39.170	0.002	0.002	0.000	0.000	0.000	0.000
165	B	189	SER	0	-0.007	-0.011	33.545	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	190	SER	0	0.033	0.012	32.267	0.002	0.002	0.000	0.000	0.000	0.000
167	B	191	LYS	1	0.874	0.940	27.902	0.072	0.072	0.000	0.000	0.000	0.000
168	B	192	GLY	0	0.046	0.031	33.066	0.004	0.004	0.000	0.000	0.000	0.000
169	B	193	SER	0	-0.004	-0.017	36.298	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	194	ASP	-1	-0.808	-0.883	37.551	-0.012	-0.012	0.000	0.000	0.000	0.000
171	B	195	GLN	0	-0.029	-0.024	39.623	0.001	0.001	0.000	0.000	0.000	0.000
172	B	196	ALA	0	0.004	-0.006	41.999	0.002	0.002	0.000	0.000	0.000	0.000
173	B	197	ILE	0	-0.021	-0.007	44.106	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	198	ILE	0	-0.048	-0.020	46.507	0.002	0.002	0.000	0.000	0.000	0.000
175	B	199	THR	0	-0.033	-0.023	49.617	0.000	0.000	0.000	0.000	0.000	0.000
176	B	200	LEU	0	-0.013	-0.008	53.006	0.000	0.000	0.000	0.000	0.000	0.000
177	B	201	ARG	1	0.913	0.951	55.788	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	202	VAL	0	0.051	0.025	58.729	0.000	0.000	0.000	0.000	0.000	0.000
179	B	203	ARG	1	0.759	0.842	58.845	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:23:ALA)